Greetings VASP community,
I have a question in regard to the title. I have completed a spin-polarized HSE06 calculation on a large supercell of a magnetic system.
To achieve magnetic solution, I use these flags (for example):
NUPDOWN=4
MAGMOM= 2 2 0 0
My magnetic moments are reasonable in the converged job (slightly less than +2 e- per paramagnetic atom {~1.8 e-}.)
I then run a band-decomposed charge density to obtain the eigenstates for visualization. However, this approach only images the alpha eigenvalues.
To image the beta channels, I change only flags related to the magnetization like this, and run a new job entirely:
NUPDOWN=-4
MAGMOM=-2 -2 0 0
This also converges, but the spins on the atoms are greater than -2 (say -.9). This is, presumably, due to the fact that NUPDOWN is a NEGATIVE number, allowing a relaxation (per the manual). I cannot simply flip the sign of the magnetization, since NUPDOWN is in reference to the alpha channel only (4 more in alpha than beta).
The goal of this business is to "flip" the former beta channel into the new alpha channel, and visualize this way, circumventing VASP limitation (
Does anyone have a better suggestion for how to obtain the band decomposed density for a beta channel for a SP job?
Thank you.
<span class='smallblacktext'>[ Edited ]</span>
How to visualize the band decomposed density for beta channels
Moderators: Global Moderator, Moderator
How to visualize the band decomposed density for beta channels
Last edited by olson139 on Tue Dec 04, 2012 1:57 am, edited 1 time in total.
How to visualize the band decomposed density for beta channels
I should maybe ask: is it even possible to visualize the beta eignvalues for a SP system in VASP? Can the admin conclusively comment on whether VASP has this capability?
Any help is appreciated. Thank you.
Any help is appreciated. Thank you.
Last edited by olson139 on Thu Dec 06, 2012 11:08 pm, edited 1 time in total.
How to visualize the band decomposed density for beta channels
?
Last edited by olson139 on Thu Dec 20, 2012 2:23 am, edited 1 time in total.